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ID: ALA1736579
Max Phase: Preclinical
Molecular Formula: C28H29NO4S
Molecular Weight: 475.61
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc2c(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccccc3OC)sc2c1
Standard InChI: InChI=1S/C28H29NO4S/c1-30-22-11-12-24-26(19-22)34-28(23-5-3-4-6-25(23)31-2)27(24)20-7-9-21(10-8-20)33-18-15-29-13-16-32-17-14-29/h3-12,19H,13-18H2,1-2H3
Standard InChI Key: ILXCMUJJFOGPAV-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 475.61Molecular Weight (Monoisotopic): 475.1817AlogP: 5.96#Rotatable Bonds: 8Polar Surface Area: 40.16Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 6.62CX LogP: 5.47CX LogD: 5.40Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -0.93
References 1. PubChem BioAssay data set,
